From owner-chemistry@ccl.net Mon Oct 26 02:49:01 2015 From: "Mohan maruthi sena maruthi.sena,+,gmail.com" To: CCL Subject: CCL: Scan all the distances in SF6 molecule simulateneously Message-Id: <-51833-151026024746-15395-iyacllJWk5TDNUsafFq9BA{}server.ccl.net> X-Original-From: Mohan maruthi sena Content-Type: multipart/alternative; boundary=001a1147318276bc800522fc56cf Date: Mon, 26 Oct 2015 12:17:41 +0530 MIME-Version: 1.0 Sent to CCL by: Mohan maruthi sena [maruthi.sena*gmail.com] --001a1147318276bc800522fc56cf Content-Type: text/plain; charset=UTF-8 Hi all, I am trying to scan all the S-F bond distances of the molecule simultaneously. I have used the following (shown below) input for scanning all the distances, but this input scans one distance at once and after its completion scans the other distance. My question is how to generate input file so that I can scan all the distances at once in G09. # opt=modredundant mp2/6-311+g(2df) geom=connectivity scf=tight optimization and charges submitted on oct 23 -1 1 S 0.00000000 0.00000000 0.00000000 F 0.00000000 0.00000000 1.73723800 F 0.00000000 1.73723800 0.00000000 F -1.73723800 0.00000000 0.00000000 F 0.00000000 0.00000000 -1.73723800 F 0.00000000 -1.73723800 0.00000000 F 1.73723800 0.00000000 0.00000000 1 2 1.0 3 1.0 4 1.0 5 1.0 6 1.0 7 1.0 2 3 4 5 6 7 B 1 2 S 10 0.100000 B 1 3 S 10 0.100000 B 1 4 S 10 0.100000 B 1 5 S 10 0.100000 B 1 6 S 10 0.100000 B 1 7 S 10 0.100000 Thanks & Regards, Mohan Maruthi --001a1147318276bc800522fc56cf Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: base64 PGRpdiBkaXI9Imx0ciI+PGRpdj5IaSBhbGwsPGJyPjwvZGl2PjxkaXY+wqDCoMKgwqDCoMKgwqDC oMKgIEkgYW0gdHJ5aW5nIHRvIHNjYW4gYWxsIHRoZSBTLUYgYm9uZCBkaXN0YW5jZXMgb2YgdGhl IG1vbGVjdWxlIHNpbXVsdGFuZW91c2x5LsKgIEkgaGF2ZSB1c2VkIHRoZSBmb2xsb3dpbmcgKHNo b3duIGJlbG93KSBpbnB1dCBmb3Igc2Nhbm5pbmcgYWxsIHRoZSBkaXN0YW5jZXMsIGJ1dCB0aGlz IGlucHV0IHNjYW5zIG9uZSBkaXN0YW5jZSBhdCBvbmNlIGFuZCBhZnRlciBpdHMgY29tcGxldGlv biBzY2FucyB0aGUgb3RoZXIgZGlzdGFuY2UuIE15IHF1ZXN0aW9uwqAgaXMgaG93IHRvIGdlbmVy YXRlIGlucHV0IGZpbGUgc28gdGhhdCBJIGNhbiBzY2FuIGFsbCB0aGUgZGlzdGFuY2VzIGF0IG9u Y2UgaW4gRzA5Ljxicj48L2Rpdj48ZGl2Pjxicj48YnI+IyBvcHQ9bW9kcmVkdW5kYW50IG1wMi82 LTMxMStnKDJkZikgZ2VvbT1jb25uZWN0aXZpdHkgPGJyPsKgc2NmPXRpZ2h0PGJyPjxicj5vcHRp bWl6YXRpb24gYW5kIGNoYXJnZXMgc3VibWl0dGVkIG9uIG9jdCAyMzxicj48YnI+LTEgMTxicj48 L2Rpdj7CoFMgwqDCoMKgwqDCoMKgwqDCoMKgwqDCoMKgwqDCoCAwLjAwMDAwMDAwwqDCoMKgIDAu MDAwMDAwMDDCoMKgwqAgMC4wMDAwMDAwMDxicj48ZGl2PsKgRsKgwqDCoMKgwqDCoMKgwqDCoMKg wqDCoMKgwqDCoMKgwqAgMC4wMDAwMDAwMMKgwqDCoCAwLjAwMDAwMDAwwqDCoMKgIDEuNzM3MjM4 MDA8YnI+wqBGwqDCoMKgwqDCoMKgwqDCoMKgwqDCoMKgwqDCoMKgwqDCoCAwLjAwMDAwMDAwwqDC oMKgIDEuNzM3MjM4MDDCoMKgwqAgMC4wMDAwMDAwMDxicj7CoEbCoMKgwqDCoMKgwqDCoMKgwqDC oMKgwqDCoMKgwqDCoCAtMS43MzcyMzgwMMKgwqDCoCAwLjAwMDAwMDAwwqDCoMKgIDAuMDAwMDAw MDA8YnI+wqBGwqDCoMKgwqDCoMKgwqDCoMKgwqDCoMKgwqDCoMKgwqDCoCAwLjAwMDAwMDAwwqDC oMKgIDAuMDAwMDAwMDDCoMKgIC0xLjczNzIzODAwPGJyPsKgRsKgwqDCoMKgwqDCoMKgwqDCoMKg wqDCoMKgwqDCoMKgwqAgMC4wMDAwMDAwMMKgwqAgLTEuNzM3MjM4MDDCoMKgwqAgMC4wMDAwMDAw MDxicj7CoEbCoMKgwqDCoMKgwqDCoMKgwqDCoMKgwqDCoMKgwqDCoMKgIDEuNzM3MjM4MDDCoMKg wqAgMC4wMDAwMDAwMMKgwqDCoCAwLjAwMDAwMDAwPGJyPjxicj7CoDEgMiAxLjAgMyAxLjAgNCAx LjAgNSAxLjAgNiAxLjAgNyAxLjA8YnI+wqAyPGJyPsKgMzxicj7CoDQ8YnI+wqA1PGJyPsKgNjxi cj7CoDc8YnI+PGJyPkIgMSAyIFMgMTAgMC4xMDAwMDA8YnI+QiAxIDMgUyAxMCAwLjEwMDAwMDxi cj5CIDEgNCBTIDEwIDAuMTAwMDAwPGJyPkIgMSA1IFMgMTAgMC4xMDAwMDA8YnI+QiAxIDYgUyAx MCAwLjEwMDAwMDxicj5CIDEgNyBTIDEwIDAuMTAwMDAwPGJyPjxicj48L2Rpdj48ZGl2PlRoYW5r cyAmYW1wOyBSZWdhcmRzLDxicj48L2Rpdj48ZGl2Pk1vaGFuIE1hcnV0aGk8YnI+PC9kaXY+PGRp dj48YnI+PC9kaXY+PC9kaXY+DQo= --001a1147318276bc800522fc56cf--